1-(2-methylpropyl)-3-{4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}piperidine

• ChemBase ID: 760277
• Molecular Formular: C19H24F3N3
• Molecular Mass: 351.4091696
• Monoisotopic Mass: 351.19223244
• SMILES: c1(c(C2CN(CC(C)C)CCC2)[nH]nc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CC(CN1CCCC(C1)c1[nH]ncc1c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C19H24F3N3/c1-13(2)11-25-8-4-6-15(12-25)18-17(10-23-24-18)14-5-3-7-16(9-14)19(20,21)22/h3,5,7,9-10,13,15H,4,6,8,11-12H2,1-2H3,(H,23,24)
• InChIKey: NUVDKAIHOWIXET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)-3-{4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}piperidine
• IUPAC Traditional name: 1-(2-methylpropyl)-3-{4-[3-(trifluoromethyl)phenyl]-2H-pyrazol-3-yl}piperidine
• Synonyms: 1-isobutyl-3-{4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.354746
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9710572
• LogD (pH = 7.4): 1.9771669
• Log P: 4.418524
• Molar Refractivity: 95.1709 cm^3
• Polarizability: 36.286526 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.81
• LOG S: -5.86
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3